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NaLu(CO3)2

Alexandria ALEX

Alex-ID: agm077670938 · Space group: C2/c (#15)

Basic Information

Formula
NaLu(CO3)2
Alex-ID
agm077670938
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.29
ų
Cell a
6.2033
Å
Cell b
6.2033
Å
Cell c
6.8372
Å
α angle
79.67
°
β angle
100.33
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLu(CO3)2
Na
2.00 · 10.0%
Lu
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-2.5478
eV/atom
Corrected total energy
-159.0301
eV
Raw total energy
-150.6027
eV

Electronic Structure

Indirect band gap
4.2066
eV
Direct band gap
4.2066
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

NaLu(CO3)2

Computed at

2025-01-09 02:10:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077670938).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm077670938
data_agm077670938
_cell_length_a     6.20329
_cell_length_b     6.20329
_cell_length_c     6.83725
_cell_angle_alpha  79.66885
_cell_angle_beta   100.33115
_cell_angle_gamma  74.60000
_cell_volume       242.29363
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.90036 0.90036 0.75000 1.00000
  Na2 Na 0.09964 0.09964 0.25000 1.00000
  Lu1 Lu 0.57788 0.57788 0.25000 1.00000
  Lu2 Lu 0.42212 0.42212 0.75000 1.00000
  C1 C 0.41429 0.87656 0.75805 1.00000
  C2 C 0.58571 0.12344 0.24195 1.00000
  C3 C 0.87656 0.41429 0.74195 1.00000
  C4 C 0.12344 0.58571 0.25805 1.00000
  O1 O 0.52503 0.94096 0.25269 1.00000
  O2 O 0.47497 0.05904 0.74731 1.00000
  O3 O 0.94096 0.52503 0.24731 1.00000
  O4 O 0.05904 0.47497 0.75269 1.00000
  O5 O 0.74620 0.14919 0.37530 1.00000
  O6 O 0.25380 0.85081 0.62470 1.00000
  O7 O 0.14919 0.74620 0.12470 1.00000
  O8 O 0.85081 0.25380 0.87530 1.00000
  O9 O 0.52824 0.69363 0.90892 1.00000
  O10 O 0.47176 0.30637 0.09108 1.00000
  O11 O 0.69363 0.52824 0.59108 1.00000
  O12 O 0.30637 0.47176 0.40892 1.00000
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